ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate

C14H18FNO2S — CID 90630162

IUPACethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C14H18FNO2S/c1-2-18-14(17)16-8-7-13(19-10-9-16)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3
InChIKeyHUMIPPYWAVSTER-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.46
Rot. Bonds2

About ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate

ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate (PubChem CID 90630162) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate
PubChem CID90630162
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Nameethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C14H18FNO2S/c1-2-18-14(17)16-8-7-13(19-10-9-16)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3
InChIKeyHUMIPPYWAVSTER-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate?
The IUPAC name of ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate (CID 90630162) is ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate?
The canonical SMILES for ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate is CCOC(=O)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate?
The InChIKey is HUMIPPYWAVSTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-2-18-14(17)16-8-7-13(19-10-9-16)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3.
What are the key properties of ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate?
ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-fluorophenyl)-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 90630162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).